4-(bromomethyl)-2-(pyridin-2-yl)-1,3-thiazol-5-yl propanoate

• ChemBase ID: 297813
• Molecular Formular: C12H11BrN2O2S
• Molecular Mass: 327.19694
• Monoisotopic Mass: 325.9724606
• SMILES: CCC(=O)Oc1c(nc(s1)c1ccccn1)CBr
• Canonical SMILES: CCC(=O)Oc1sc(nc1CBr)c1ccccn1
• InChI: InChI=1S/C12H11BrN2O2S/c1-2-10(16)17-12-9(7-13)15-11(18-12)8-5-3-4-6-14-8/h3-6H,2,7H2,1H3
• InChIKey: LWEWIGIFAHSQNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)-2-(pyridin-2-yl)-1,3-thiazol-5-yl propanoate
• IUPAC Traditional name: 4-(bromomethyl)-2-(pyridin-2-yl)-1,3-thiazol-5-yl propanoate
• Synonyms: Ethyl 4-bromomethyl-2-(2-pyridyl)thiazole-5-carboxylate; 4-溴甲基-2-(2-吡啶基)噻唑-5-甲酸乙酯

Database IDs

• CAS Number: 1138444-37-7
• MDL Number: MFCD11869291
• PubChem SID: 180683344
• PubChem CID: 73995237

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1529853
• LogD (pH = 7.4): 3.1529887
• Log P: 3.1529887
• Molar Refractivity: 81.0865 cm^3
• Polarizability: 28.409937 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-104°C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P280-P305+P351+P338-P309-P310

Product Information

• Purity: 97%